Molecular Sketcher

This component is intended to replace the MarvinSketch node, which is no longer openly available from the December 2020 release on. It is based on the Molecule Widget node, which uses the Ketcher web-based chemical structure editor.
https://lifescience.opensource.epam.com/ketcher/

Two different output formats can be specified in the configuration window. Input SMILES are optional and can be given either in the configuration window or as flow variable. In case you provide the input SMILES as flow variable, please set it in the flow variables tab of the configuration window.

In case you draw a reaction in the sketcher, the output will only be one column (SDF, RXN or MOL).

Options

Select the primary Sketcher output format

Primary output of the Molecule Widget node. Format can be SDF, Mol or RXN

Select the second output format

Second output format based on the RDKit To Molecule node. Possible formats are SMILES, SMARTS and SDF. Depending on the primary output format chosen this might not be applicable.

Enter input SMILES

Option to enter input SMILES.

Nodes

• Molecule Type Cast3 ×
• RDKit To Molecule2 ×
• Single Selection Configuration2 ×
• Variable to Table Row2 ×
• CASE Switch Data (End)1 ×
• Show all 16 nodes

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Javasnippet
• FeatureKNIME Quick Forms
• FeatureRDKit Nodes Feature
• Show all 6 modules

Links

• No links available